2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide

C25H25FN8O4 — CID 86764050

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H25FN8O4/c1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-7-6-18(13-27-19)32-8-10-33(11-9-32)23(36)16-4-3-5-17(26)12-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,29,35)
InChIKeyWRPBAQVOAIGKCB-UHFFFAOYSA-N
MW520.53 g/mol
LogP0.57
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 86764050) has the molecular formula C25H25FN8O4 and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID86764050
Molecular FormulaC25H25FN8O4
Molecular Weight520.53 g/mol
Exact Mass520.20
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C25H25FN8O4/c1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-7-6-18(13-27-19)32-8-10-33(11-9-32)23(36)16-4-3-5-17(26)12-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,29,35)
InChIKeyWRPBAQVOAIGKCB-UHFFFAOYSA-N
XLogP0.57
TPSA127.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide (CID 86764050) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)cn2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is WRPBAQVOAIGKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O4/c1-30-22-21(24(37)31(2)25(30)38)34(15-28-22)14-20(35)29-19-7-6-18(13-27-19)32-8-10-33(11-9-32)23(36)16-4-3-5-17(26)12-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,29,35).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 520.53 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 86764050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).